CID 2560383

2-(trifluoromethyl)quinazoline-4-thiol

Structural Information

Molecular Formula
C9H5F3N2S
SMILES
C1=CC=C2C(=C1)C(=S)N=C(N2)C(F)(F)F
InChI
InChI=1S/C9H5F3N2S/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15)
InChIKey
HEZGELKZXNHIEP-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)-1H-quinazoline-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

12
Patents

230.01256 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.01984 141.6
[M+Na]+ 253.00178 153.2
[M-H]- 229.00528 139.0
[M+NH4]+ 248.04638 158.4
[M+K]+ 268.97572 146.8
[M+H-H2O]+ 213.00982 132.9
[M+HCOO]- 275.01076 152.3
[M+CH3COO]- 289.02641 184.7
[M+Na-2H]- 250.98723 147.0
[M]+ 230.01201 138.0
[M]- 230.01311 138.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe